2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C29H22ClNO3 — CID 14297605

IUPAC2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1ccc(Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H22ClNO3/c1-3-31(20-11-8-18(2)9-12-20)21-13-14-24-27(17-21)33-26-15-10-19(30)16-25(26)29(24)23-7-5-4-6-22(23)28(32)34-29/h4-17H,3H2,1-2H3
InChIKeyWFQODDNZNHOUCV-UHFFFAOYSA-N
MW467.95 g/mol
LogP7.37
Rot. Bonds3

About 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14297605) has the molecular formula C29H22ClNO3 and a molecular weight of 467.95 g/mol. Its IUPAC name is 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14297605
Molecular FormulaC29H22ClNO3
Molecular Weight467.95 g/mol
Exact Mass467.13
IUPAC Name2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1ccc(Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H22ClNO3/c1-3-31(20-11-8-18(2)9-12-20)21-13-14-24-27(17-21)33-26-15-10-19(30)16-25(26)29(24)23-7-5-4-6-22(23)28(32)34-29/h4-17H,3H2,1-2H3
InChIKeyWFQODDNZNHOUCV-UHFFFAOYSA-N
XLogP7.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14297605) is 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1ccc(Cl)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WFQODDNZNHOUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO3/c1-3-31(20-11-8-18(2)9-12-20)21-13-14-24-27(17-21)33-26-15-10-19(30)16-25(26)29(24)23-7-5-4-6-22(23)28(32)34-29/h4-17H,3H2,1-2H3.
What are the key properties of 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 467.95 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14297605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).